| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4475977
Max Phase: Preclinical
Molecular Formula: C41H47N3O3
Molecular Weight: 629.85
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC/C(=C(\c1ccccc1)c1ccc(OCCN(C)CCCCC(=O)NCCc2c[nH]c3ccc(OC)cc23)cc1)c1ccccc1
Standard InChI: InChI=1S/C41H47N3O3/c1-4-37(31-13-7-5-8-14-31)41(32-15-9-6-10-16-32)33-18-20-35(21-19-33)47-28-27-44(2)26-12-11-17-40(45)42-25-24-34-30-43-39-23-22-36(46-3)29-38(34)39/h5-10,13-16,18-23,29-30,43H,4,11-12,17,24-28H2,1-3H3,(H,42,45)/b41-37-
Standard InChI Key: QACGTPMSJTTWKH-PEBWWBBQSA-N
Associated Targets(Human)
MCF7:TAM1 25 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 629.85 | Molecular Weight (Monoisotopic): 629.3617 | AlogP: 8.39 | #Rotatable Bonds: 17 |
| Polar Surface Area: 66.59 | Molecular Species: BASE | HBA: 4 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 8.98 | CX LogP: 8.17 | CX LogD: 6.58 |
| Aromatic Rings: 5 | Heavy Atoms: 47 | QED Weighted: 0.08 | Np Likeness Score: -0.51 |
References
| 1. Wang SY, Shi XC, Laborda P.. (2020) Indole-based melatonin analogues: Synthetic approaches and biological activity., 185 [PMID:31727472] [10.1016/j.ejmech.2019.111847] |
Source
Source(1):